2-(3-fluorophenyl)-1-[2-[8-(1H-imidazo[4,5-b]pyridin-6-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetyl]piperidin-4-one

C31H31FN4O3 — CID 91609837

IUPAC2-(3-fluorophenyl)-1-[2-[8-(1H-imidazo[4,5-b]pyridin-6-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetyl]piperidin-4-one
SMILESCC1Cc2cc(-c3cnc4nc[nH]c4c3)ccc2OCCC1CC(=O)N1CCC(=O)CC1c1cccc(F)c1
InChIInChI=1S/C31H31FN4O3/c1-19-11-23-12-21(24-14-27-31(33-17-24)35-18-34-27)5-6-29(23)39-10-8-20(19)15-30(38)36-9-7-26(37)16-28(36)22-3-2-4-25(32)13-22/h2-6,12-14,17-20,28H,7-11,15-16H2,1H3,(H,33,34,35)
InChIKeyMTQUANNPHNXKTC-UHFFFAOYSA-N
MW526.61 g/mol
LogP5.66
Rot. Bonds4

About 2-(3-fluorophenyl)-1-[2-[8-(1H-imidazo[4,5-b]pyridin-6-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetyl]piperidin-4-one

2-(3-fluorophenyl)-1-[2-[8-(1H-imidazo[4,5-b]pyridin-6-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetyl]piperidin-4-one (PubChem CID 91609837) has the molecular formula C31H31FN4O3 and a molecular weight of 526.61 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[2-[8-(1H-imidazo[4,5-b]pyridin-6-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetyl]piperidin-4-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[2-[8-(1H-imidazo[4,5-b]pyridin-6-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetyl]piperidin-4-one
PubChem CID91609837
Molecular FormulaC31H31FN4O3
Molecular Weight526.61 g/mol
Exact Mass526.24
IUPAC Name2-(3-fluorophenyl)-1-[2-[8-(1H-imidazo[4,5-b]pyridin-6-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetyl]piperidin-4-one
SMILESCC1Cc2cc(-c3cnc4nc[nH]c4c3)ccc2OCCC1CC(=O)N1CCC(=O)CC1c1cccc(F)c1
InChIInChI=1S/C31H31FN4O3/c1-19-11-23-12-21(24-14-27-31(33-17-24)35-18-34-27)5-6-29(23)39-10-8-20(19)15-30(38)36-9-7-26(37)16-28(36)22-3-2-4-25(32)13-22/h2-6,12-14,17-20,28H,7-11,15-16H2,1H3,(H,33,34,35)
InChIKeyMTQUANNPHNXKTC-UHFFFAOYSA-N
XLogP5.66
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3-fluorophenyl)-1-[2-[8-(1H-imidazo[4,5-b]pyridin-6-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetyl]piperidin-4-one with MolForge

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Related Compounds

1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone
CID 91413538
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone
CID 91424819
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone
CID 91360022
2-(3-fluorophenyl)-N-[[2-methyl-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]-4-oxo-N-propylpiperidine-1-carboxamide
CID 67631257
N-benzyl-N-methyl-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetamide
CID 123332144
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(3-fluorophenyl)azetidin-1-yl]ethanone
CID 136529373
2-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120735998
benzyl 2-(3-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate;benzyl 2-(3-fluorophenyl)-4-oxopiperidine-1-carboxylate
CID 159080814
2-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 156774048
5-(dimethylamino)-2-[2-[(2R)-2-(3-fluorophenyl)piperidin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 97277231
2-cyclobutyl-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120736006
ethane;1-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one
CID 91332114

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[2-[8-(1H-imidazo[4,5-b]pyridin-6-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetyl]piperidin-4-one?
The IUPAC name of 2-(3-fluorophenyl)-1-[2-[8-(1H-imidazo[4,5-b]pyridin-6-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetyl]piperidin-4-one (CID 91609837) is 2-(3-fluorophenyl)-1-[2-[8-(1H-imidazo[4,5-b]pyridin-6-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetyl]piperidin-4-one.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[2-[8-(1H-imidazo[4,5-b]pyridin-6-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetyl]piperidin-4-one?
The canonical SMILES for 2-(3-fluorophenyl)-1-[2-[8-(1H-imidazo[4,5-b]pyridin-6-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetyl]piperidin-4-one is CC1Cc2cc(-c3cnc4nc[nH]c4c3)ccc2OCCC1CC(=O)N1CCC(=O)CC1c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-1-[2-[8-(1H-imidazo[4,5-b]pyridin-6-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetyl]piperidin-4-one?
The InChIKey is MTQUANNPHNXKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O3/c1-19-11-23-12-21(24-14-27-31(33-17-24)35-18-34-27)5-6-29(23)39-10-8-20(19)15-30(38)36-9-7-26(37)16-28(36)22-3-2-4-25(32)13-22/h2-6,12-14,17-20,28H,7-11,15-16H2,1H3,(H,33,34,35).
What are the key properties of 2-(3-fluorophenyl)-1-[2-[8-(1H-imidazo[4,5-b]pyridin-6-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetyl]piperidin-4-one?
2-(3-fluorophenyl)-1-[2-[8-(1H-imidazo[4,5-b]pyridin-6-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetyl]piperidin-4-one has a molecular weight of 526.61 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-[2-[8-(1H-imidazo[4,5-b]pyridin-6-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetyl]piperidin-4-one is sourced from PubChem (CID 91609837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).